============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 18 0.900 29.595 12.516 -8.257 -99.200 -91.000 HIS 26 0.900 10.920 3.963 -0.710 -99.200 -91.000 TRP 67 1.040 16.538 -3.403 -1.665 -99.200 -91.000 TRP6 67 1.020 16.628 -1.414 -2.997 -99.200 -91.000 TYR 76 0.840 14.970 -12.800 -1.745 -99.200 -91.000 PHE 77 1.000 12.175 -5.314 0.448 -99.200 -91.000 TYR 78 0.840 17.297 -11.437 5.609 -99.200 -91.000 PHE 80 1.000 18.712 -9.423 11.298 -99.200 -91.000 HIS 84 0.900 8.775 -5.293 22.511 -99.200 -91.000 TYR 86 0.840 5.504 -7.984 12.738 -99.200 -91.000 TYR 89 0.840 3.151 0.505 11.588 -99.200 -91.000 TYR 112 0.840 23.029 -7.792 11.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b6fA1 GLY 17 HA2 0.01 -0.05 0.15 -0.51 4.01 3.61 2b6fA1 GLY 17 HA3 0.01 -0.06 0.16 -0.51 4.01 3.61 2b6fA1 ALA 18 H 0.01 0.05 -0.01 -0.55 8.40 7.90 2b6fA1 ALA 18 HA 0.01 0.14 0.55 -0.75 4.34 4.28 2b6fA1 ALA 18 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2b6fA1 PRO 19 HA 0.01 0.08 0.45 -0.51 4.44 4.47 2b6fA1 PRO 19 HB2 0.01 0.02 0.22 -0.04 2.28 2.48 2b6fA1 PRO 19 HB3 0.01 -0.01 0.13 -0.04 2.02 2.10 2b6fA1 PRO 19 HG2 0.01 0.05 -0.04 -0.04 2.03 2.01 2b6fA1 PRO 19 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 2b6fA1 PRO 19 HD2 0.01 0.19 -0.05 -0.04 3.68 3.79 2b6fA1 PRO 19 HD3 0.01 -0.01 0.04 -0.04 3.65 3.65 2b6fA1 GLU 20 H 0.01 0.46 -0.81 -0.55 8.60 7.71 2b6fA1 GLU 20 HA 0.01 0.05 0.44 -0.75 4.29 4.03 2b6fA1 GLU 20 HB2 0.01 0.14 -0.20 -0.04 2.09 1.99 2b6fA1 GLU 20 HB3 0.01 -0.04 -0.19 -0.04 1.99 1.72 2b6fA1 GLU 20 HG2 0.01 0.08 -0.01 -0.04 2.34 2.37 2b6fA1 GLU 20 HG3 0.01 -0.02 0.18 -0.04 2.34 2.47 2b6fA1 GLY 21 H 0.01 0.25 0.17 -0.55 8.43 8.31 2b6fA1 GLY 21 HA2 0.01 0.12 0.54 -0.51 4.01 4.17 2b6fA1 GLY 21 HA3 0.01 0.00 0.24 -0.51 4.01 3.75 2b6fA1 PRO 22 HA 0.01 0.09 0.47 -0.51 4.44 4.50 2b6fA1 PRO 22 HB2 0.01 0.05 0.17 -0.04 2.28 2.47 2b6fA1 PRO 22 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 2b6fA1 PRO 22 HG2 0.01 -0.01 0.17 -0.04 2.03 2.16 2b6fA1 PRO 22 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2b6fA1 PRO 22 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 2b6fA1 PRO 22 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 2b6fA1 GLY 23 H 0.00 0.22 0.16 -0.55 8.43 8.26 2b6fA1 GLY 23 HA2 0.00 0.03 0.27 -0.51 4.01 3.80 2b6fA1 GLY 23 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 2b6fA1 PRO 24 HA -0.01 0.03 0.51 -0.51 4.44 4.46 2b6fA1 PRO 24 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.22 2b6fA1 PRO 24 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2b6fA1 PRO 24 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 2b6fA1 PRO 24 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2b6fA1 PRO 24 HD2 -0.00 0.15 0.22 -0.04 3.68 4.01 2b6fA1 PRO 24 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 2b6fA1 SER 25 H -0.01 0.09 0.18 -0.55 8.46 8.18 2b6fA1 SER 25 HA -0.00 0.11 0.48 -0.75 4.49 4.32 2b6fA1 SER 25 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 2b6fA1 SER 25 HB3 0.00 -0.02 0.15 -0.04 3.93 4.03 2b6fA1 GLY 26 H -0.01 0.01 0.02 -0.55 8.43 7.91 2b6fA1 GLY 26 HA2 -0.01 0.02 0.36 -0.51 4.01 3.88 2b6fA1 GLY 26 HA3 -0.01 0.16 0.45 -0.51 4.01 4.11 2b6fA1 GLY 27 H -0.01 0.17 0.07 -0.55 8.43 8.12 2b6fA1 GLY 27 HA2 -0.02 -0.01 0.46 -0.51 4.01 3.93 2b6fA1 GLY 27 HA3 -0.01 0.07 0.37 -0.51 4.01 3.93 2b6fA1 ALA 28 H -0.03 0.26 0.43 -0.55 8.40 8.51 2b6fA1 ALA 28 HA -0.03 0.10 0.53 -0.75 4.34 4.18 2b6fA1 ALA 28 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.43 2b6fA1 GLN 29 H -0.05 0.02 0.05 -0.55 8.47 7.94 2b6fA1 GLN 29 HA -0.07 0.07 0.52 -0.75 4.36 4.13 2b6fA1 GLN 29 HB2 -0.05 -0.01 0.10 -0.04 2.15 2.15 2b6fA1 GLN 29 HB3 -0.05 0.01 0.02 -0.04 2.02 1.96 2b6fA1 GLN 29 HG2 -0.11 0.04 0.06 -0.04 2.40 2.35 2b6fA1 GLN 29 HG3 -0.10 -0.05 0.07 -0.04 2.39 2.27 2b6fA1 GLN 29 HE21 -0.10 0.01 0.02 -0.04 6.97 6.86 2b6fA1 GLN 29 HE22 -0.06 0.04 0.01 -0.04 7.69 7.63 2b6fA1 GLY 30 H -0.04 0.14 0.17 -0.55 8.43 8.15 2b6fA1 GLY 30 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.78 2b6fA1 GLY 30 HA3 -0.02 0.03 0.37 -0.51 4.01 3.88 2b6fA1 GLY 31 H -0.02 0.16 -0.51 -0.55 8.43 7.51 2b6fA1 GLY 31 HA2 -0.00 0.00 0.45 -0.51 4.01 3.95 2b6fA1 GLY 31 HA3 -0.01 0.08 0.33 -0.51 4.01 3.91 2b6fA1 SER 32 H 0.02 0.07 0.19 -0.55 8.46 8.20 2b6fA1 SER 32 HA 0.02 0.14 0.40 -0.75 4.49 4.30 2b6fA1 SER 32 HB2 0.04 -0.05 0.09 -0.04 3.95 3.99 2b6fA1 SER 32 HB3 0.02 0.08 0.11 -0.04 3.93 4.11 2b6fA1 ILE 33 H 0.04 0.15 0.07 -0.55 8.25 7.96 2b6fA1 ILE 33 HA 0.04 0.15 0.47 -0.75 4.18 4.09 2b6fA1 ILE 33 HB 0.05 0.04 0.20 -0.04 1.89 2.13 2b6fA1 ILE 33 HG12 0.03 -0.04 0.12 -0.04 1.49 1.55 2b6fA1 ILE 33 HG13 0.05 0.02 0.03 -0.04 1.21 1.27 2b6fA1 ILE 33 HG23 0.03 0.01 0.03 -0.04 0.93 0.95 2b6fA1 ILE 33 HD13 0.02 0.01 0.05 -0.04 0.88 0.92 2b6fA1 HIS 34 H 0.07 0.25 -0.41 -0.55 8.41 7.78 2b6fA1 HIS 34 HA 0.01 0.10 0.36 -0.75 4.63 4.35 2b6fA1 HIS 34 HB2 0.01 0.14 -0.23 -0.04 3.26 3.14 2b6fA1 HIS 34 HB3 0.00 -0.08 -0.22 -0.04 3.20 2.86 2b6fA1 HIS 34 HD2 0.00 -0.03 -0.07 -0.04 6.97 6.82 2b6fA1 HIS 34 HE1 0.01 -0.02 0.04 -0.04 7.75 7.73 2b6fA1 SER 35 H 0.03 -0.00 0.00 -0.55 8.46 7.94 2b6fA1 SER 35 HA -0.05 0.09 0.48 -0.75 4.49 4.26 2b6fA1 SER 35 HB2 0.01 -0.08 0.16 -0.04 3.95 3.99 2b6fA1 SER 35 HB3 -0.01 0.04 0.23 -0.04 3.93 4.15 2b6fA1 GLY 36 H -0.02 0.20 0.08 -0.55 8.43 8.15 2b6fA1 GLY 36 HA2 -0.03 0.11 0.52 -0.51 4.01 4.09 2b6fA1 GLY 36 HA3 -0.02 0.03 0.26 -0.51 4.01 3.76 2b6fA1 ARG 37 H 0.01 0.29 0.12 -0.55 8.46 8.33 2b6fA1 ARG 37 HA 0.04 0.07 0.47 -0.75 4.34 4.16 2b6fA1 ARG 37 HB2 0.01 0.18 -0.18 -0.04 1.90 1.87 2b6fA1 ARG 37 HB3 0.03 -0.03 -0.13 -0.04 1.80 1.64 2b6fA1 ARG 37 HG2 0.04 0.01 -0.03 -0.04 1.67 1.64 2b6fA1 ARG 37 HG3 0.08 -0.05 -0.15 -0.04 1.67 1.51 2b6fA1 ARG 37 HD2 -0.01 0.13 0.16 -0.04 3.22 3.46 2b6fA1 ARG 37 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2b6fA1 ILE 38 H 0.11 0.19 0.03 -0.55 8.25 8.04 2b6fA1 ILE 38 HA 0.07 0.16 0.80 -0.75 4.18 4.45 2b6fA1 ILE 38 HB 0.11 -0.01 0.13 -0.04 1.89 2.08 2b6fA1 ILE 38 HG12 0.05 0.15 -0.12 -0.04 1.49 1.53 2b6fA1 ILE 38 HG13 0.06 -0.14 -0.50 -0.04 1.21 0.59 2b6fA1 ILE 38 HG23 0.09 0.01 -0.11 -0.04 0.93 0.88 2b6fA1 ILE 38 HD13 0.06 0.00 -0.05 -0.04 0.88 0.85 2b6fA1 ALA 39 H 0.08 0.20 0.04 -0.55 8.40 8.17 2b6fA1 ALA 39 HA 0.12 0.16 0.93 -0.75 4.34 4.79 2b6fA1 ALA 39 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 2b6fA1 ALA 40 H 0.10 0.25 0.19 -0.55 8.40 8.40 2b6fA1 ALA 40 HA 0.08 0.13 0.64 -0.75 4.34 4.42 2b6fA1 ALA 40 HB3 0.10 0.02 -0.08 -0.04 1.41 1.41 2b6fA1 VAL 41 H 0.04 0.11 0.15 -0.55 8.24 7.99 2b6fA1 VAL 41 HA 0.05 0.08 0.50 -0.75 4.13 4.00 2b6fA1 VAL 41 HB -0.03 0.00 0.08 -0.04 2.12 2.13 2b6fA1 VAL 41 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 2b6fA1 VAL 41 HG23 0.01 0.01 0.01 -0.04 0.95 0.95 2b6fA1 HIS 42 H 0.03 0.31 0.24 -0.55 8.41 8.45 2b6fA1 HIS 42 HA -0.09 0.10 0.69 -0.75 4.63 4.57 2b6fA1 HIS 42 HB2 -0.17 0.06 0.01 -0.04 3.26 3.12 2b6fA1 HIS 42 HB3 -0.20 0.01 -0.14 -0.04 3.20 2.83 2b6fA1 HIS 42 HD2 -0.15 -0.01 -0.03 -0.04 6.97 6.74 2b6fA1 HIS 42 HE1 -0.03 -0.06 -0.09 -0.04 7.75 7.53 2b6fA1 ASN 43 H -0.10 0.16 0.04 -0.55 8.53 8.09 2b6fA1 ASN 43 HA -0.11 0.19 0.44 -0.75 4.76 4.52 2b6fA1 ASN 43 HB2 -0.08 -0.00 0.14 -0.04 2.88 2.89 2b6fA1 ASN 43 HB3 -0.08 -0.02 -0.09 -0.04 2.79 2.55 2b6fA1 ASN 43 HD21 -0.05 -0.00 -0.05 -0.04 7.03 6.89 2b6fA1 ASN 43 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.61 2b6fA1 VAL 44 H -0.18 0.48 0.22 -0.55 8.24 8.21 2b6fA1 VAL 44 HA -0.29 0.12 0.62 -0.75 4.13 3.82 2b6fA1 VAL 44 HB -0.40 0.00 -0.02 -0.04 2.12 1.67 2b6fA1 VAL 44 HG13 -0.22 0.04 -0.08 -0.04 0.97 0.67 2b6fA1 VAL 44 HG23 -0.87 0.01 -0.10 -0.04 0.95 -0.06 2b6fA1 PRO 45 HA -0.08 0.10 0.41 -0.51 4.44 4.36 2b6fA1 PRO 45 HB2 -0.06 -0.09 0.02 -0.04 2.28 2.10 2b6fA1 PRO 45 HB3 -0.05 0.06 0.11 -0.04 2.02 2.10 2b6fA1 PRO 45 HG2 -0.07 0.04 0.07 -0.04 2.03 2.02 2b6fA1 PRO 45 HG3 -0.07 0.06 0.08 -0.04 2.03 2.05 2b6fA1 PRO 45 HD2 -0.23 0.08 0.17 -0.04 3.68 3.66 2b6fA1 PRO 45 HD3 -0.15 0.29 0.26 -0.04 3.65 4.00 2b6fA1 LEU 46 H -0.05 0.46 0.27 -0.55 8.37 8.50 2b6fA1 LEU 46 HA -0.00 0.09 0.39 -0.75 4.35 4.08 2b6fA1 LEU 46 HB2 -0.01 0.05 0.02 -0.04 1.64 1.66 2b6fA1 LEU 46 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 2b6fA1 LEU 46 HG -0.07 -0.11 -0.23 -0.04 1.64 1.19 2b6fA1 LEU 46 HD13 -0.03 0.03 -0.36 -0.04 0.93 0.53 2b6fA1 LEU 46 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.52 2b6fA1 SER 47 H -0.02 0.08 -0.19 -0.55 8.46 7.79 2b6fA1 SER 47 HA 0.02 0.10 0.41 -0.75 4.49 4.26 2b6fA1 SER 47 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 2b6fA1 SER 47 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.89 2b6fA1 VAL 48 H -0.02 0.26 -0.63 -0.55 8.24 7.31 2b6fA1 VAL 48 HA 0.03 0.18 0.75 -0.75 4.13 4.34 2b6fA1 VAL 48 HB 0.12 -0.02 0.13 -0.04 2.12 2.30 2b6fA1 VAL 48 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.77 2b6fA1 VAL 48 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.83 2b6fA1 LEU 49 H 0.00 0.31 -0.35 -0.55 8.37 7.78 2b6fA1 LEU 49 HA -0.01 0.09 0.63 -0.75 4.35 4.31 2b6fA1 LEU 49 HB2 -0.00 0.08 0.08 -0.04 1.64 1.76 2b6fA1 LEU 49 HB3 -0.07 -0.06 -0.10 -0.04 1.64 1.37 2b6fA1 LEU 49 HG -0.03 0.14 -0.04 -0.04 1.64 1.67 2b6fA1 LEU 49 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 2b6fA1 LEU 49 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 2b6fA1 ILE 50 H -0.14 0.35 0.22 -0.55 8.25 8.12 2b6fA1 ILE 50 HA -0.20 0.12 0.83 -0.75 4.18 4.17 2b6fA1 ILE 50 HB -0.77 0.06 0.27 -0.04 1.89 1.40 2b6fA1 ILE 50 HG12 -0.14 -0.00 -0.13 -0.04 1.49 1.18 2b6fA1 ILE 50 HG13 -0.10 0.10 -0.16 -0.04 1.21 1.01 2b6fA1 ILE 50 HG23 -0.60 -0.03 -0.12 -0.04 0.93 0.14 2b6fA1 ILE 50 HD13 -0.18 -0.04 -0.13 -0.04 0.88 0.49 2b6fA1 ARG 51 H -0.20 0.24 0.02 -0.55 8.46 7.97 2b6fA1 ARG 51 HA -0.31 0.24 0.90 -0.75 4.34 4.43 2b6fA1 ARG 51 HB2 -0.23 0.00 0.13 -0.04 1.90 1.76 2b6fA1 ARG 51 HB3 -0.22 -0.02 0.03 -0.04 1.80 1.55 2b6fA1 ARG 51 HG2 -0.27 0.15 -0.19 -0.04 1.67 1.31 2b6fA1 ARG 51 HG3 -0.26 -0.02 -0.48 -0.04 1.67 0.88 2b6fA1 ARG 51 HD2 -0.60 -0.00 -0.08 -0.04 3.22 2.49 2b6fA1 ARG 51 HD3 -0.31 -0.03 -0.06 -0.04 3.22 2.78 2b6fA1 PRO 52 HA -0.02 0.14 0.61 -0.51 4.44 4.66 2b6fA1 PRO 52 HB2 0.08 0.03 0.19 -0.04 2.28 2.55 2b6fA1 PRO 52 HB3 0.03 0.01 0.04 -0.04 2.02 2.06 2b6fA1 PRO 52 HG2 0.23 0.04 -0.08 -0.04 2.03 2.18 2b6fA1 PRO 52 HG3 0.24 0.02 -0.02 -0.04 2.03 2.23 2b6fA1 PRO 52 HD2 -0.19 0.15 0.09 -0.04 3.68 3.69 2b6fA1 PRO 52 HD3 -0.22 0.16 -0.13 -0.04 3.65 3.41 2b6fA1 LEU 53 H -0.04 0.11 -0.60 -0.55 8.37 7.29 2b6fA1 LEU 53 HA 0.06 0.17 0.79 -0.75 4.35 4.62 2b6fA1 LEU 53 HB2 0.22 -0.02 -0.18 -0.04 1.64 1.61 2b6fA1 LEU 53 HB3 0.11 -0.06 0.18 -0.04 1.64 1.83 2b6fA1 LEU 53 HG 0.11 0.04 0.08 -0.04 1.64 1.84 2b6fA1 LEU 53 HD13 0.21 -0.02 0.01 -0.04 0.93 1.08 2b6fA1 LEU 53 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.86 2b6fA1 PRO 54 HA -0.03 0.03 0.32 -0.51 4.44 4.25 2b6fA1 PRO 54 HB2 0.01 0.00 -0.04 -0.04 2.28 2.20 2b6fA1 PRO 54 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 2b6fA1 PRO 54 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 2b6fA1 PRO 54 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2b6fA1 PRO 54 HD2 0.02 0.12 0.10 -0.04 3.68 3.88 2b6fA1 PRO 54 HD3 0.00 0.15 -0.18 -0.04 3.65 3.58 2b6fA1 SER 55 H -0.02 0.21 0.20 -0.55 8.46 8.31 2b6fA1 SER 55 HA 0.02 0.13 0.56 -0.75 4.49 4.44 2b6fA1 SER 55 HB2 -0.02 -0.05 -0.13 -0.04 3.95 3.71 2b6fA1 SER 55 HB3 0.03 -0.07 -0.03 -0.04 3.93 3.82 2b6fA1 VAL 56 H 0.04 0.17 0.10 -0.55 8.24 8.00 2b6fA1 VAL 56 HA 0.01 0.14 0.79 -0.75 4.13 4.32 2b6fA1 VAL 56 HB 0.06 -0.03 0.18 -0.04 2.12 2.29 2b6fA1 VAL 56 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 2b6fA1 VAL 56 HG23 0.03 0.02 -0.03 -0.04 0.95 0.92 2b6fA1 LEU 57 H -0.03 0.22 0.14 -0.55 8.37 8.16 2b6fA1 LEU 57 HA -0.29 0.05 0.68 -0.75 4.35 4.04 2b6fA1 LEU 57 HB2 -0.07 0.03 0.02 -0.04 1.64 1.58 2b6fA1 LEU 57 HB3 -0.22 -0.00 -0.04 -0.04 1.64 1.34 2b6fA1 LEU 57 HG -0.13 0.05 -0.17 -0.04 1.64 1.36 2b6fA1 LEU 57 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 2b6fA1 LEU 57 HD23 -0.59 0.00 -0.25 -0.04 0.89 0.01 2b6fA1 ASP 58 H 0.49 0.11 0.17 -0.55 8.40 8.63 2b6fA1 ASP 58 HA 0.09 0.28 0.82 -0.75 4.63 5.07 2b6fA1 ASP 58 HB2 0.12 0.14 0.06 -0.04 2.71 2.99 2b6fA1 ASP 58 HB3 0.18 -0.05 0.20 -0.04 2.70 2.98 2b6fA1 PRO 59 HA 0.04 0.14 0.44 -0.51 4.44 4.55 2b6fA1 PRO 59 HB2 0.02 0.07 0.03 -0.04 2.28 2.35 2b6fA1 PRO 59 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 2b6fA1 PRO 59 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2b6fA1 PRO 59 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 2b6fA1 PRO 59 HD2 0.04 0.06 0.27 -0.04 3.68 4.01 2b6fA1 PRO 59 HD3 0.04 0.29 0.23 -0.04 3.65 4.17 2b6fA1 ALA 60 H 0.04 0.11 -0.15 -0.55 8.40 7.86 2b6fA1 ALA 60 HA 0.02 0.21 0.64 -0.75 4.34 4.45 2b6fA1 ALA 60 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2b6fA1 LYS 61 H 0.05 0.04 -0.16 -0.55 8.42 7.81 2b6fA1 LYS 61 HA 0.01 0.14 0.48 -0.75 4.32 4.20 2b6fA1 LYS 61 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 2b6fA1 LYS 61 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 2b6fA1 LYS 61 HG2 -0.06 0.01 0.06 -0.04 1.46 1.44 2b6fA1 LYS 61 HG3 -0.04 0.03 0.04 -0.04 1.46 1.45 2b6fA1 LYS 61 HD2 -0.16 0.01 0.03 -0.04 1.69 1.53 2b6fA1 LYS 61 HD3 -0.48 -0.04 0.02 -0.04 1.68 1.14 2b6fA1 LYS 61 HE2 -0.12 0.00 0.01 -0.04 2.99 2.84 2b6fA1 LYS 61 HE3 -0.08 0.03 0.01 -0.04 2.99 2.91 2b6fA1 VAL 62 H 0.10 0.25 -0.31 -0.55 8.24 7.72 2b6fA1 VAL 62 HA 0.09 0.08 0.47 -0.75 4.13 4.02 2b6fA1 VAL 62 HB 0.05 0.06 0.07 -0.04 2.12 2.26 2b6fA1 VAL 62 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 2b6fA1 VAL 62 HG23 0.09 0.05 0.04 -0.04 0.95 1.09 2b6fA1 GLN 63 H 0.03 0.17 -0.44 -0.55 8.47 7.69 2b6fA1 GLN 63 HA -0.00 0.07 0.37 -0.75 4.36 4.05 2b6fA1 GLN 63 HB2 0.01 0.09 0.19 -0.04 2.15 2.40 2b6fA1 GLN 63 HB3 0.00 0.00 -0.03 -0.04 2.02 1.96 2b6fA1 GLN 63 HG2 0.01 -0.01 0.06 -0.04 2.40 2.41 2b6fA1 GLN 63 HG3 -0.00 -0.00 0.04 -0.04 2.39 2.38 2b6fA1 GLN 63 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 2b6fA1 GLN 63 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2b6fA1 SER 64 H 0.01 0.28 -0.36 -0.55 8.46 7.85 2b6fA1 SER 64 HA -0.00 0.06 0.38 -0.75 4.49 4.18 2b6fA1 SER 64 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 2b6fA1 SER 64 HB3 0.01 0.10 0.14 -0.04 3.93 4.14 2b6fA1 LEU 65 H 0.02 0.30 -0.31 -0.55 8.37 7.84 2b6fA1 LEU 65 HA 0.00 0.07 0.51 -0.75 4.35 4.18 2b6fA1 LEU 65 HB2 0.04 0.06 0.19 -0.04 1.64 1.89 2b6fA1 LEU 65 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 2b6fA1 LEU 65 HG 0.03 -0.01 -0.01 -0.04 1.64 1.60 2b6fA1 LEU 65 HD13 0.08 0.00 -0.14 -0.04 0.93 0.83 2b6fA1 LEU 65 HD23 0.04 0.01 0.01 -0.04 0.89 0.92 2b6fA1 VAL 66 H -0.01 0.74 -0.01 -0.55 8.24 8.42 2b6fA1 VAL 66 HA -0.08 0.02 0.35 -0.75 4.13 3.67 2b6fA1 VAL 66 HB -0.02 0.04 0.15 -0.04 2.12 2.25 2b6fA1 VAL 66 HG13 -0.05 -0.00 -0.08 -0.04 0.97 0.80 2b6fA1 VAL 66 HG23 -0.03 0.01 0.04 -0.04 0.95 0.92 2b6fA1 ASP 67 H -0.02 0.34 -0.68 -0.55 8.40 7.49 2b6fA1 ASP 67 HA -0.03 0.04 0.46 -0.75 4.63 4.35 2b6fA1 ASP 67 HB2 -0.01 0.17 0.15 -0.04 2.71 2.97 2b6fA1 ASP 67 HB3 -0.02 -0.06 -0.01 -0.04 2.70 2.57 2b6fA1 THR 68 H -0.02 0.37 -0.12 -0.55 8.28 7.96 2b6fA1 THR 68 HA -0.02 -0.00 0.44 -0.75 4.39 4.06 2b6fA1 THR 68 HB -0.02 0.03 0.14 -0.04 4.32 4.43 2b6fA1 THR 68 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 2b6fA1 ILE 69 H -0.07 0.50 -0.09 -0.55 8.25 8.04 2b6fA1 ILE 69 HA -0.08 0.03 0.20 -0.75 4.18 3.58 2b6fA1 ILE 69 HB -0.18 0.06 0.00 -0.04 1.89 1.74 2b6fA1 ILE 69 HG12 -0.12 0.00 -0.02 -0.04 1.49 1.32 2b6fA1 ILE 69 HG13 -0.11 0.14 0.01 -0.04 1.21 1.21 2b6fA1 ILE 69 HG23 -0.29 -0.00 -0.06 -0.04 0.93 0.53 2b6fA1 ILE 69 HD13 -0.56 -0.01 -0.10 -0.04 0.88 0.17 2b6fA1 ARG 70 H -0.07 0.29 -0.47 -0.55 8.46 7.67 2b6fA1 ARG 70 HA -0.06 0.05 0.47 -0.75 4.34 4.05 2b6fA1 ARG 70 HB2 -0.05 0.20 0.19 -0.04 1.90 2.21 2b6fA1 ARG 70 HB3 -0.04 -0.07 -0.02 -0.04 1.80 1.63 2b6fA1 ARG 70 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.58 2b6fA1 ARG 70 HG3 -0.07 0.00 0.01 -0.04 1.67 1.56 2b6fA1 ARG 70 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.10 2b6fA1 ARG 70 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.13 2b6fA1 GLU 71 H -0.03 0.45 -0.25 -0.55 8.60 8.22 2b6fA1 GLU 71 HA -0.02 0.05 0.72 -0.75 4.29 4.28 2b6fA1 GLU 71 HB2 -0.02 0.12 0.17 -0.04 2.09 2.33 2b6fA1 GLU 71 HB3 -0.01 -0.11 0.01 -0.04 1.99 1.84 2b6fA1 GLU 71 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.23 2b6fA1 GLU 71 HG3 -0.02 -0.09 -0.00 -0.04 2.34 2.19 2b6fA1 ASP 72 H -0.03 0.93 0.02 -0.55 8.40 8.77 2b6fA1 ASP 72 HA -0.02 0.11 0.64 -0.75 4.63 4.61 2b6fA1 ASP 72 HB2 -0.01 0.07 -0.22 -0.04 2.71 2.51 2b6fA1 ASP 72 HB3 -0.01 -0.03 0.16 -0.04 2.70 2.77 2b6fA1 PRO 73 HA -0.02 0.09 0.45 -0.51 4.44 4.45 2b6fA1 PRO 73 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.29 2b6fA1 PRO 73 HB3 -0.04 0.14 0.15 -0.04 2.02 2.23 2b6fA1 PRO 73 HG2 -0.01 -0.04 -0.01 -0.04 2.03 1.92 2b6fA1 PRO 73 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 2b6fA1 PRO 73 HD2 -0.02 0.02 0.13 -0.04 3.68 3.77 2b6fA1 PRO 73 HD3 -0.03 0.30 -0.05 -0.04 3.65 3.84 2b6fA1 ASP 74 H -0.00 0.06 -0.45 -0.55 8.40 7.46 2b6fA1 ASP 74 HA 0.01 0.18 0.64 -0.75 4.63 4.71 2b6fA1 ASP 74 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.68 2b6fA1 ASP 74 HB3 0.00 0.00 -0.01 -0.04 2.70 2.65 2b6fA1 SER 75 H 0.00 0.18 -0.20 -0.55 8.46 7.89 2b6fA1 SER 75 HA 0.01 0.09 0.47 -0.75 4.49 4.31 2b6fA1 SER 75 HB2 0.00 0.09 0.06 -0.04 3.95 4.06 2b6fA1 SER 75 HB3 0.00 -0.03 0.15 -0.04 3.93 4.02 2b6fA1 VAL 76 H 0.02 0.18 -1.19 -0.55 8.24 6.70 2b6fA1 VAL 76 HA 0.03 0.14 0.83 -0.75 4.13 4.37 2b6fA1 VAL 76 HB 0.06 0.06 0.07 -0.04 2.12 2.28 2b6fA1 VAL 76 HG13 0.07 0.00 -0.04 -0.04 0.97 0.96 2b6fA1 VAL 76 HG23 0.00 -0.03 -0.31 -0.04 0.95 0.57 2b6fA1 PRO 77 HA 0.02 0.08 0.44 -0.51 4.44 4.48 2b6fA1 PRO 77 HB2 0.03 0.09 0.02 -0.04 2.28 2.38 2b6fA1 PRO 77 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 2b6fA1 PRO 77 HG2 0.03 -0.00 0.02 -0.04 2.03 2.04 2b6fA1 PRO 77 HG3 0.02 -0.01 0.03 -0.04 2.03 2.03 2b6fA1 PRO 77 HD2 0.03 0.03 0.17 -0.04 3.68 3.88 2b6fA1 PRO 77 HD3 0.02 0.22 -0.04 -0.04 3.65 3.81 2b6fA1 PRO 78 HA -0.00 0.22 0.33 -0.51 4.44 4.48 2b6fA1 PRO 78 HB2 0.00 -0.09 -0.07 -0.04 2.28 2.08 2b6fA1 PRO 78 HB3 -0.01 -0.02 -0.15 -0.04 2.02 1.79 2b6fA1 PRO 78 HG2 0.02 0.02 -0.06 -0.04 2.03 1.96 2b6fA1 PRO 78 HG3 0.01 -0.01 -0.02 -0.04 2.03 1.98 2b6fA1 PRO 78 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 2b6fA1 PRO 78 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 2b6fA1 ILE 79 H -0.02 0.26 0.21 -0.55 8.25 8.15 2b6fA1 ILE 79 HA 0.03 0.16 0.79 -0.75 4.18 4.41 2b6fA1 ILE 79 HB 0.03 -0.00 -0.03 -0.04 1.89 1.85 2b6fA1 ILE 79 HG12 -0.04 0.14 0.07 -0.04 1.49 1.62 2b6fA1 ILE 79 HG13 -0.02 -0.09 -0.03 -0.04 1.21 1.03 2b6fA1 ILE 79 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 2b6fA1 ILE 79 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 2b6fA1 ASP 80 H 0.05 0.08 0.11 -0.55 8.40 8.09 2b6fA1 ASP 80 HA 0.05 0.15 0.65 -0.75 4.63 4.73 2b6fA1 ASP 80 HB2 0.06 -0.02 0.08 -0.04 2.71 2.79 2b6fA1 ASP 80 HB3 0.08 -0.02 0.07 -0.04 2.70 2.79 2b6fA1 VAL 81 H 0.08 0.50 0.25 -0.55 8.24 8.52 2b6fA1 VAL 81 HA 0.08 0.11 0.89 -0.75 4.13 4.47 2b6fA1 VAL 81 HB 0.04 0.09 -0.13 -0.04 2.12 2.07 2b6fA1 VAL 81 HG13 0.14 0.03 -0.24 -0.04 0.97 0.86 2b6fA1 VAL 81 HG23 -0.00 -0.02 -0.32 -0.04 0.95 0.57 2b6fA1 LEU 82 H 0.17 0.54 0.28 -0.55 8.37 8.81 2b6fA1 LEU 82 HA 0.20 0.19 0.75 -0.75 4.35 4.74 2b6fA1 LEU 82 HB2 0.23 -0.04 0.12 -0.04 1.64 1.91 2b6fA1 LEU 82 HB3 0.16 -0.03 -0.03 -0.04 1.64 1.70 2b6fA1 LEU 82 HG 0.16 -0.03 -0.07 -0.04 1.64 1.66 2b6fA1 LEU 82 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 2b6fA1 LEU 82 HD23 0.15 0.01 -0.08 -0.04 0.89 0.93 2b6fA1 TRP 83 H 0.32 0.56 0.17 -0.55 7.97 8.47 2b6fA1 TRP 83 HA 0.05 0.23 0.88 -0.75 4.62 5.03 2b6fA1 TRP 83 HB2 0.15 -0.01 -0.08 -0.04 3.23 3.25 2b6fA1 TRP 83 HB3 0.06 -0.08 -0.04 -0.04 3.23 3.12 2b6fA1 TRP 83 HD1 -0.29 0.13 -0.09 -0.04 7.22 6.93 2b6fA1 TRP 83 HE1 -0.14 0.00 -0.10 -0.04 10.20 9.92 2b6fA1 TRP 83 HE3 0.02 -0.07 -0.09 -0.04 7.59 7.42 2b6fA1 TRP 83 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 2b6fA1 TRP 83 HZ3 -0.02 0.03 0.01 -0.04 7.13 7.10 2b6fA1 TRP 83 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2b6fA1 ILE 84 H 0.24 0.60 0.26 -0.55 8.25 8.80 2b6fA1 ILE 84 HA -0.12 0.15 0.91 -0.75 4.18 4.36 2b6fA1 ILE 84 HB 0.10 0.05 -0.05 -0.04 1.89 1.95 2b6fA1 ILE 84 HG12 0.02 0.02 -0.48 -0.04 1.49 1.00 2b6fA1 ILE 84 HG13 0.12 -0.03 -0.53 -0.04 1.21 0.73 2b6fA1 ILE 84 HG23 -0.02 0.04 -0.13 -0.04 0.93 0.78 2b6fA1 ILE 84 HD13 -0.04 -0.01 -0.29 -0.04 0.88 0.49 2b6fA1 LYS 85 H -0.10 0.11 0.17 -0.55 8.42 8.05 2b6fA1 LYS 85 HA 0.08 0.30 0.79 -0.75 4.32 4.74 2b6fA1 LYS 85 HB2 -0.13 -0.07 0.07 -0.04 1.87 1.70 2b6fA1 LYS 85 HB3 -0.02 0.03 -0.09 -0.04 1.79 1.67 2b6fA1 LYS 85 HG2 -0.00 0.19 -0.23 -0.04 1.46 1.37 2b6fA1 LYS 85 HG3 -0.20 -0.08 -0.25 -0.04 1.46 0.89 2b6fA1 LYS 85 HD2 -0.25 -0.05 -0.04 -0.04 1.69 1.31 2b6fA1 LYS 85 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 2b6fA1 LYS 85 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2b6fA1 LYS 85 HE3 0.08 0.19 0.02 -0.04 2.99 3.23 2b6fA1 GLY 86 H 0.19 0.37 -0.08 -0.55 8.43 8.36 2b6fA1 GLY 86 HA2 0.05 0.12 0.52 -0.51 4.01 4.19 2b6fA1 GLY 86 HA3 0.18 0.03 0.08 -0.51 4.01 3.79 2b6fA1 ALA 87 H 0.03 0.38 -0.11 -0.55 8.40 8.16 2b6fA1 ALA 87 HA 0.01 0.07 0.42 -0.75 4.34 4.08 2b6fA1 ALA 87 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 2b6fA1 GLN 88 H 0.06 0.53 -0.62 -0.55 8.47 7.90 2b6fA1 GLN 88 HA 0.02 0.24 0.75 -0.75 4.36 4.61 2b6fA1 GLN 88 HB2 0.05 -0.14 0.10 -0.04 2.15 2.12 2b6fA1 GLN 88 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 2b6fA1 GLN 88 HG2 0.02 0.22 -0.32 -0.04 2.40 2.27 2b6fA1 GLN 88 HG3 0.04 -0.20 -0.22 -0.04 2.39 1.97 2b6fA1 GLN 88 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 2b6fA1 GLN 88 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2b6fA1 GLY 89 H 0.02 0.34 -0.27 -0.55 8.43 7.97 2b6fA1 GLY 89 HA2 0.00 0.00 0.25 -0.51 4.01 3.76 2b6fA1 GLY 89 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 2b6fA1 GLY 90 H 0.05 0.04 -1.13 -0.55 8.43 6.85 2b6fA1 GLY 90 HA2 -0.13 0.06 0.35 -0.51 4.01 3.77 2b6fA1 GLY 90 HA3 -0.04 -0.07 0.25 -0.51 4.01 3.64 2b6fA1 ASP 91 H -0.21 0.11 0.29 -0.55 8.40 8.05 2b6fA1 ASP 91 HA -0.08 0.06 0.58 -0.75 4.63 4.44 2b6fA1 ASP 91 HB2 -0.09 -0.02 0.16 -0.04 2.71 2.72 2b6fA1 ASP 91 HB3 -0.29 -0.01 -0.06 -0.04 2.70 2.31 2b6fA1 TYR 92 H -0.06 0.61 0.34 -0.55 8.29 8.63 2b6fA1 TYR 92 HA -0.18 0.15 0.84 -0.75 4.56 4.62 2b6fA1 TYR 92 HB2 0.08 0.00 0.04 -0.04 3.06 3.14 2b6fA1 TYR 92 HB3 0.06 -0.00 -0.06 -0.04 2.98 2.94 2b6fA1 TYR 92 HD2 -0.00 0.04 -0.09 -0.04 7.15 7.05 2b6fA1 TYR 92 HE2 0.01 -0.05 -0.04 -0.04 6.85 6.73 2b6fA1 PHE 93 H 0.04 0.27 0.13 -0.55 8.34 8.23 2b6fA1 PHE 93 HA 0.17 0.22 0.97 -0.75 4.62 5.23 2b6fA1 PHE 93 HB2 -0.05 0.13 0.17 -0.04 3.15 3.37 2b6fA1 PHE 93 HB3 -0.03 0.01 -0.04 -0.04 3.06 2.95 2b6fA1 PHE 93 HD2 -0.08 0.10 -0.05 -0.04 7.28 7.21 2b6fA1 PHE 93 HE2 -0.54 -0.01 -0.09 -0.04 7.38 6.70 2b6fA1 PHE 93 HZ -0.33 -0.01 -0.09 -0.04 7.32 6.85 2b6fA1 TYR 94 H 0.33 0.56 0.31 -0.55 8.29 8.94 2b6fA1 TYR 94 HA -0.09 0.23 0.94 -0.75 4.56 4.89 2b6fA1 TYR 94 HB2 0.09 -0.01 0.11 -0.04 3.06 3.20 2b6fA1 TYR 94 HB3 -0.02 -0.02 -0.06 -0.04 2.98 2.84 2b6fA1 TYR 94 HD2 -0.06 0.03 -0.17 -0.04 7.15 6.92 2b6fA1 TYR 94 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.72 2b6fA1 SER 95 H -0.36 0.52 0.29 -0.55 8.46 8.37 2b6fA1 SER 95 HA -0.06 0.12 0.94 -0.75 4.49 4.73 2b6fA1 SER 95 HB2 -0.11 -0.01 -0.15 -0.04 3.95 3.64 2b6fA1 SER 95 HB3 -0.18 -0.00 -0.03 -0.04 3.93 3.68 2b6fA1 PHE 96 H 0.03 0.26 0.02 -0.55 8.34 8.10 2b6fA1 PHE 96 HA -0.05 0.17 0.86 -0.75 4.62 4.85 2b6fA1 PHE 96 HB2 -0.24 -0.02 0.13 -0.04 3.15 2.97 2b6fA1 PHE 96 HB3 -0.12 0.00 0.08 -0.04 3.06 2.98 2b6fA1 PHE 96 HD2 -0.23 -0.02 -0.08 -0.04 7.28 6.91 2b6fA1 PHE 96 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.17 2b6fA1 PHE 96 HZ 0.09 -0.00 -0.08 -0.04 7.32 7.29 2b6fA1 GLY 97 H 0.04 0.29 0.05 -0.55 8.43 8.26 2b6fA1 GLY 97 HA2 0.09 0.00 0.32 -0.51 4.01 3.91 2b6fA1 GLY 97 HA3 0.09 0.21 0.83 -0.51 4.01 4.63 2b6fA1 GLY 98 H 0.07 0.20 0.15 -0.55 8.43 8.31 2b6fA1 GLY 98 HA2 0.09 0.01 0.33 -0.51 4.01 3.93 2b6fA1 GLY 98 HA3 0.07 0.16 0.30 -0.51 4.01 4.03 2b6fA1 CYS 99 H 0.10 -0.01 -0.73 -0.55 8.50 7.30 2b6fA1 CYS 99 HA 0.03 0.19 0.34 -0.75 4.58 4.37 2b6fA1 CYS 99 HB2 0.11 -0.10 0.02 -0.04 2.97 2.96 2b6fA1 CYS 99 HB3 -0.01 0.08 -0.03 -0.04 2.97 2.97 2b6fA1 HIS 100 H 0.29 0.10 -0.13 -0.55 8.41 8.13 2b6fA1 HIS 100 HA 0.07 0.06 0.39 -0.75 4.63 4.40 2b6fA1 HIS 100 HB2 0.05 -0.01 0.04 -0.04 3.26 3.30 2b6fA1 HIS 100 HB3 0.04 0.05 -0.07 -0.04 3.20 3.19 2b6fA1 HIS 100 HD2 0.03 0.03 0.03 -0.04 6.97 7.01 2b6fA1 HIS 100 HE1 0.03 0.21 0.07 -0.04 7.75 8.02 2b6fA1 ARG 101 H 0.17 -0.01 -0.52 -0.55 8.46 7.54 2b6fA1 ARG 101 HA 0.14 0.03 0.38 -0.75 4.34 4.13 2b6fA1 ARG 101 HB2 0.11 -0.12 0.08 -0.04 1.90 1.93 2b6fA1 ARG 101 HB3 0.11 0.16 0.06 -0.04 1.80 2.09 2b6fA1 ARG 101 HG2 0.12 0.08 -0.05 -0.04 1.67 1.78 2b6fA1 ARG 101 HG3 0.22 -0.04 0.07 -0.04 1.67 1.88 2b6fA1 ARG 101 HD2 0.12 0.13 -0.02 -0.04 3.22 3.41 2b6fA1 ARG 101 HD3 0.10 -0.08 0.00 -0.04 3.22 3.20 2b6fA1 TYR 102 H 0.20 0.47 -0.32 -0.55 8.29 8.09 2b6fA1 TYR 102 HA 0.05 0.06 0.42 -0.75 4.56 4.33 2b6fA1 TYR 102 HB2 -0.02 0.03 0.06 -0.04 3.06 3.08 2b6fA1 TYR 102 HB3 -0.01 0.17 0.19 -0.04 2.98 3.29 2b6fA1 TYR 102 HD2 -0.04 0.00 -0.17 -0.04 7.15 6.90 2b6fA1 TYR 102 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.75 2b6fA1 ALA 103 H 0.18 0.35 -0.13 -0.55 8.40 8.25 2b6fA1 ALA 103 HA 0.01 0.05 0.36 -0.75 4.34 4.01 2b6fA1 ALA 103 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2b6fA1 ALA 104 H 0.05 0.42 -0.22 -0.55 8.40 8.09 2b6fA1 ALA 104 HA -0.04 0.01 0.39 -0.75 4.34 3.95 2b6fA1 ALA 104 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2b6fA1 TYR 105 H 0.08 0.42 -0.22 -0.55 8.29 8.02 2b6fA1 TYR 105 HA -0.09 0.04 0.43 -0.75 4.56 4.18 2b6fA1 TYR 105 HB2 -0.15 0.12 0.17 -0.04 3.06 3.15 2b6fA1 TYR 105 HB3 -0.18 0.00 -0.11 -0.04 2.98 2.66 2b6fA1 TYR 105 HD2 -0.06 0.07 0.02 -0.04 7.15 7.14 2b6fA1 TYR 105 HE2 -0.03 0.01 0.04 -0.04 6.85 6.82 2b6fA1 GLN 106 H -0.27 0.76 -0.08 -0.55 8.47 8.34 2b6fA1 GLN 106 HA -0.20 0.04 0.39 -0.75 4.36 3.84 2b6fA1 GLN 106 HB2 -1.07 0.04 0.05 -0.04 2.15 1.12 2b6fA1 GLN 106 HB3 -0.27 -0.02 0.08 -0.04 2.02 1.78 2b6fA1 GLN 106 HG2 -0.10 0.00 0.06 -0.04 2.40 2.32 2b6fA1 GLN 106 HG3 -0.06 -0.02 -0.02 -0.04 2.39 2.25 2b6fA1 GLN 106 HE21 0.07 -0.04 -0.05 -0.04 6.97 6.91 2b6fA1 GLN 106 HE22 0.16 0.00 -0.04 -0.04 7.69 7.77 2b6fA1 GLN 107 H -0.10 0.64 -0.23 -0.55 8.47 8.24 2b6fA1 GLN 107 HA -0.04 0.01 0.48 -0.75 4.36 4.06 2b6fA1 GLN 107 HB2 -0.03 -0.05 0.09 -0.04 2.15 2.11 2b6fA1 GLN 107 HB3 -0.05 0.08 0.14 -0.04 2.02 2.15 2b6fA1 GLN 107 HG2 -0.04 0.03 -0.20 -0.04 2.40 2.15 2b6fA1 GLN 107 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.36 2b6fA1 GLN 107 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 2b6fA1 GLN 107 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 2b6fA1 LEU 108 H -0.09 0.43 -0.26 -0.55 8.37 7.91 2b6fA1 LEU 108 HA -0.06 0.03 0.42 -0.75 4.35 3.98 2b6fA1 LEU 108 HB2 -0.15 0.08 0.13 -0.04 1.64 1.65 2b6fA1 LEU 108 HB3 -0.11 -0.05 0.13 -0.04 1.64 1.56 2b6fA1 LEU 108 HG -0.12 0.09 0.10 -0.04 1.64 1.67 2b6fA1 LEU 108 HD13 -0.24 -0.04 -0.04 -0.04 0.93 0.58 2b6fA1 LEU 108 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.76 2b6fA1 GLN 109 H -0.05 0.21 -1.24 -0.55 8.47 6.84 2b6fA1 GLN 109 HA -0.03 0.05 0.27 -0.75 4.36 3.89 2b6fA1 GLN 109 HB2 -0.03 0.07 -0.02 -0.04 2.15 2.13 2b6fA1 GLN 109 HB3 -0.02 -0.09 0.14 -0.04 2.02 2.00 2b6fA1 GLN 109 HG2 -0.03 0.05 0.03 -0.04 2.40 2.41 2b6fA1 GLN 109 HG3 -0.03 0.11 -0.22 -0.04 2.39 2.21 2b6fA1 GLN 109 HE21 -0.01 -0.08 0.00 -0.04 6.97 6.84 2b6fA1 GLN 109 HE22 -0.02 0.04 0.02 -0.04 7.69 7.70 2b6fA1 ARG 110 H -0.02 0.27 -0.32 -0.55 8.46 7.83 2b6fA1 ARG 110 HA -0.01 0.08 0.56 -0.75 4.34 4.22 2b6fA1 ARG 110 HB2 0.14 0.05 -0.00 -0.04 1.90 2.04 2b6fA1 ARG 110 HB3 0.10 -0.09 0.09 -0.04 1.80 1.87 2b6fA1 ARG 110 HG2 -0.06 0.12 -0.16 -0.04 1.67 1.52 2b6fA1 ARG 110 HG3 -0.14 -0.04 0.02 -0.04 1.67 1.47 2b6fA1 ARG 110 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 2b6fA1 ARG 110 HD3 -0.02 0.03 0.02 -0.04 3.22 3.20 2b6fA1 GLU 111 H 0.01 0.09 0.16 -0.55 8.60 8.31 2b6fA1 GLU 111 HA -0.01 0.14 0.60 -0.75 4.29 4.26 2b6fA1 GLU 111 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 2b6fA1 GLU 111 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.06 2b6fA1 GLU 111 HG2 -0.03 -0.02 -0.23 -0.04 2.34 2.02 2b6fA1 GLU 111 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.24 2b6fA1 THR 112 H 0.01 0.09 0.04 -0.55 8.28 7.87 2b6fA1 THR 112 HA -0.07 0.04 0.71 -0.75 4.39 4.31 2b6fA1 THR 112 HB -0.10 -0.02 -0.34 -0.04 4.32 3.82 2b6fA1 THR 112 HG23 -0.06 0.05 -0.34 -0.04 1.22 0.83 2b6fA1 ILE 113 H -0.17 0.40 -0.03 -0.55 8.25 7.90 2b6fA1 ILE 113 HA -0.63 0.19 0.76 -0.75 4.18 3.75 2b6fA1 ILE 113 HB -0.48 -0.02 -0.24 -0.04 1.89 1.11 2b6fA1 ILE 113 HG12 -0.58 0.17 -0.18 -0.04 1.49 0.86 2b6fA1 ILE 113 HG13 -2.39 0.01 0.05 -0.04 1.21 -1.17 2b6fA1 ILE 113 HG23 -0.21 0.05 -0.15 -0.04 0.93 0.58 2b6fA1 ILE 113 HD13 -0.30 -0.02 -0.12 -0.04 0.88 0.40 2b6fA1 PRO 114 HA -0.10 0.05 0.37 -0.51 4.44 4.25 2b6fA1 PRO 114 HB2 -0.04 0.00 -0.02 -0.04 2.28 2.18 2b6fA1 PRO 114 HB3 -0.03 -0.01 0.00 -0.04 2.02 1.94 2b6fA1 PRO 114 HG2 0.08 0.15 0.03 -0.04 2.03 2.25 2b6fA1 PRO 114 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 2b6fA1 PRO 114 HD2 -0.47 0.11 0.16 -0.04 3.68 3.43 2b6fA1 PRO 114 HD3 -0.19 0.14 0.15 -0.04 3.65 3.71 2b6fA1 ALA 115 H -0.07 0.40 0.33 -0.55 8.40 8.50 2b6fA1 ALA 115 HA -0.04 -0.11 0.78 -0.75 4.34 4.21 2b6fA1 ALA 115 HB3 -0.10 0.03 -0.12 -0.04 1.41 1.18 2b6fA1 LYS 116 H 0.01 0.51 0.19 -0.55 8.42 8.58 2b6fA1 LYS 116 HA 0.04 0.04 0.54 -0.75 4.32 4.18 2b6fA1 LYS 116 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.82 2b6fA1 LYS 116 HB3 0.05 -0.07 0.01 -0.04 1.79 1.74 2b6fA1 LYS 116 HG2 0.06 0.12 -0.17 -0.04 1.46 1.43 2b6fA1 LYS 116 HG3 0.05 -0.06 -0.16 -0.04 1.46 1.24 2b6fA1 LYS 116 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.58 2b6fA1 LYS 116 HD3 0.05 -0.03 -0.12 -0.04 1.68 1.54 2b6fA1 LYS 116 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.90 2b6fA1 LYS 116 HE3 0.06 0.03 -0.10 -0.04 2.99 2.93 2b6fA1 LEU 117 H 0.03 0.33 0.30 -0.55 8.37 8.48 2b6fA1 LEU 117 HA 0.09 0.17 0.66 -0.75 4.35 4.51 2b6fA1 LEU 117 HB2 -0.07 -0.04 0.17 -0.04 1.64 1.66 2b6fA1 LEU 117 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 2b6fA1 LEU 117 HG -0.16 0.10 0.09 -0.04 1.64 1.62 2b6fA1 LEU 117 HD13 -0.75 -0.01 -0.04 -0.04 0.93 0.08 2b6fA1 LEU 117 HD23 -0.16 0.00 -0.21 -0.04 0.89 0.49 2b6fA1 VAL 118 H 0.23 0.37 0.22 -0.55 8.24 8.51 2b6fA1 VAL 118 HA 0.16 0.09 0.87 -0.75 4.13 4.50 2b6fA1 VAL 118 HB 0.14 0.02 0.13 -0.04 2.12 2.37 2b6fA1 VAL 118 HG13 0.09 0.01 -0.09 -0.04 0.97 0.94 2b6fA1 VAL 118 HG23 0.10 -0.01 -0.31 -0.04 0.95 0.68 2b6fA1 GLN 119 H 0.19 0.12 0.09 -0.55 8.47 8.33 2b6fA1 GLN 119 HA 0.02 0.13 0.53 -0.75 4.36 4.28 2b6fA1 GLN 119 HB2 -0.00 -0.02 0.16 -0.04 2.15 2.25 2b6fA1 GLN 119 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 2b6fA1 GLN 119 HG2 -0.55 -0.00 0.09 -0.04 2.40 1.89 2b6fA1 GLN 119 HG3 -0.21 -0.03 0.03 -0.04 2.39 2.14 2b6fA1 GLN 119 HE21 -0.09 -0.14 -0.27 -0.04 6.97 6.43 2b6fA1 GLN 119 HE22 -0.10 0.47 -0.05 -0.04 7.69 7.97 2b6fA1 SER 120 H -0.05 0.52 0.41 -0.55 8.46 8.80 2b6fA1 SER 120 HA 0.01 0.13 0.79 -0.75 4.49 4.67 2b6fA1 SER 120 HB2 0.08 -0.01 -0.06 -0.04 3.95 3.92 2b6fA1 SER 120 HB3 0.05 -0.12 0.11 -0.04 3.93 3.93 2b6fA1 THR 121 H 0.00 0.13 0.21 -0.55 8.28 8.08 2b6fA1 THR 121 HA -0.05 0.27 0.93 -0.75 4.39 4.79 2b6fA1 THR 121 HB -0.03 -0.07 0.14 -0.04 4.32 4.32 2b6fA1 THR 121 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.06 2b6fA1 LEU 122 H -0.04 0.26 0.17 -0.55 8.37 8.21 2b6fA1 LEU 122 HA -0.06 0.10 0.35 -0.75 4.35 3.99 2b6fA1 LEU 122 HB2 -0.04 0.08 0.14 -0.04 1.64 1.78 2b6fA1 LEU 122 HB3 -0.04 -0.00 0.05 -0.04 1.64 1.62 2b6fA1 LEU 122 HG -0.05 -0.03 -0.02 -0.04 1.64 1.50 2b6fA1 LEU 122 HD13 -0.07 0.02 0.01 -0.04 0.93 0.85 2b6fA1 LEU 122 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 2b6fA1 SER 123 H -0.03 0.03 -0.42 -0.55 8.46 7.50 2b6fA1 SER 123 HA -0.03 0.12 0.38 -0.75 4.49 4.19 2b6fA1 SER 123 HB2 -0.03 0.06 0.06 -0.04 3.95 4.00 2b6fA1 SER 123 HB3 -0.03 -0.07 0.07 -0.04 3.93 3.86 2b6fA1 ASP 124 H -0.01 0.14 -0.13 -0.55 8.40 7.85 2b6fA1 ASP 124 HA -0.03 0.06 0.37 -0.75 4.63 4.28 2b6fA1 ASP 124 HB2 0.03 -0.13 0.19 -0.04 2.71 2.77 2b6fA1 ASP 124 HB3 0.08 0.07 0.03 -0.04 2.70 2.84 2b6fA1 LEU 125 H -0.01 0.25 -0.44 -0.55 8.37 7.63 2b6fA1 LEU 125 HA 0.12 0.04 0.40 -0.75 4.35 4.15 2b6fA1 LEU 125 HB2 -0.11 -0.04 0.05 -0.04 1.64 1.50 2b6fA1 LEU 125 HB3 -0.10 0.09 -0.01 -0.04 1.64 1.58 2b6fA1 LEU 125 HG -0.17 -0.03 0.02 -0.04 1.64 1.42 2b6fA1 LEU 125 HD13 -0.48 -0.00 -0.07 -0.04 0.93 0.33 2b6fA1 LEU 125 HD23 -0.60 0.01 -0.06 -0.04 0.89 0.21 2b6fA1 ARG 126 H -0.03 0.42 -0.24 -0.55 8.46 8.06 2b6fA1 ARG 126 HA -0.03 0.03 0.13 -0.75 4.34 3.72 2b6fA1 ARG 126 HB2 -0.04 -0.02 0.05 -0.04 1.90 1.86 2b6fA1 ARG 126 HB3 -0.05 0.14 0.20 -0.04 1.80 2.06 2b6fA1 ARG 126 HG2 -0.06 0.02 -0.27 -0.04 1.67 1.32 2b6fA1 ARG 126 HG3 -0.04 -0.06 0.02 -0.04 1.67 1.55 2b6fA1 ARG 126 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 2b6fA1 ARG 126 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.09 2b6fA1 VAL 127 H -0.10 0.37 -0.31 -0.55 8.24 7.64 2b6fA1 VAL 127 HA -0.17 0.01 0.36 -0.75 4.13 3.57 2b6fA1 VAL 127 HB -0.47 0.18 0.12 -0.04 2.12 1.91 2b6fA1 VAL 127 HG13 -0.39 -0.02 -0.03 -0.04 0.97 0.49 2b6fA1 VAL 127 HG23 -0.14 0.01 0.03 -0.04 0.95 0.81 2b6fA1 TYR 128 H -0.11 0.23 -0.42 -0.55 8.29 7.45 2b6fA1 TYR 128 HA -0.22 0.10 0.67 -0.75 4.56 4.35 2b6fA1 TYR 128 HB2 -0.34 0.03 0.12 -0.04 3.06 2.83 2b6fA1 TYR 128 HB3 -0.72 -0.02 -0.02 -0.04 2.98 2.18 2b6fA1 TYR 128 HD2 -0.36 0.05 0.00 -0.04 7.15 6.81 2b6fA1 TYR 128 HE2 -0.12 -0.04 -0.05 -0.04 6.85 6.60 2b6fA1 LEU 129 H 0.04 0.83 0.09 -0.55 8.37 8.79 2b6fA1 LEU 129 HA 0.04 0.16 0.79 -0.75 4.35 4.59 2b6fA1 LEU 129 HB2 0.04 0.05 0.05 -0.04 1.64 1.75 2b6fA1 LEU 129 HB3 0.06 -0.11 0.01 -0.04 1.64 1.56 2b6fA1 LEU 129 HG 0.20 -0.05 -0.18 -0.04 1.64 1.57 2b6fA1 LEU 129 HD13 0.23 0.01 -0.05 -0.04 0.93 1.09 2b6fA1 LEU 129 HD23 0.16 0.05 -0.13 -0.04 0.89 0.93 2b6fA1 GLY 130 H -0.03 0.35 -0.35 -0.55 8.43 7.85 2b6fA1 GLY 130 HA2 -0.02 -0.05 0.43 -0.51 4.01 3.86 2b6fA1 GLY 130 HA3 -0.03 0.07 0.40 -0.51 4.01 3.94 2b6fA1 ALA 131 H 0.00 0.63 -0.79 -0.55 8.40 7.70 2b6fA1 ALA 131 HA -0.00 0.12 0.64 -0.75 4.34 4.34 2b6fA1 ALA 131 HB3 0.00 0.01 -0.09 -0.04 1.41 1.29 2b6fA1 SER 132 H 0.02 0.10 0.04 -0.55 8.46 8.08 2b6fA1 SER 132 HA 0.02 0.18 0.70 -0.75 4.49 4.64 2b6fA1 SER 132 HB2 0.03 -0.03 0.07 -0.04 3.95 3.98 2b6fA1 SER 132 HB3 0.05 0.02 0.16 -0.04 3.93 4.11 2b6fA1 THR 133 H 0.01 0.12 -0.55 -0.55 8.28 7.31 2b6fA1 THR 133 HA 0.02 0.07 0.55 -0.75 4.39 4.27 2b6fA1 THR 133 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 2b6fA1 THR 133 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.03 2b6fA1 PRO 134 HA -0.01 0.11 0.39 -0.51 4.44 4.43 2b6fA1 PRO 134 HB2 -0.03 -0.05 -0.01 -0.04 2.28 2.14 2b6fA1 PRO 134 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 2b6fA1 PRO 134 HG2 -0.02 -0.05 -0.12 -0.04 2.03 1.79 2b6fA1 PRO 134 HG3 0.04 0.05 0.01 -0.04 2.03 2.10 2b6fA1 PRO 134 HD2 0.02 0.01 0.17 -0.04 3.68 3.84 2b6fA1 PRO 134 HD3 0.05 0.34 0.28 -0.04 3.65 4.28 2b6fA1 ASP 135 H -0.03 0.15 0.03 -0.55 8.40 8.00 2b6fA1 ASP 135 HA -0.04 0.16 0.82 -0.75 4.63 4.82 2b6fA1 ASP 135 HB2 -0.02 0.02 0.01 -0.04 2.71 2.68 2b6fA1 ASP 135 HB3 -0.02 -0.03 0.17 -0.04 2.70 2.78 2b6fA1 LEU 136 H -0.08 0.21 -0.03 -0.55 8.37 7.93 2b6fA1 LEU 136 HA -0.25 0.04 0.35 -0.75 4.35 3.74 2b6fA1 LEU 136 HB2 -0.07 -0.01 0.06 -0.04 1.64 1.58 2b6fA1 LEU 136 HB3 -0.17 0.03 -0.06 -0.04 1.64 1.39 2b6fA1 LEU 136 HG -0.14 0.02 -0.09 -0.04 1.64 1.39 2b6fA1 LEU 136 HD13 -0.05 0.02 -0.17 -0.04 0.93 0.69 2b6fA1 LEU 136 HD23 -0.69 0.01 -0.12 -0.04 0.89 0.04 2b6fA1 GLN 137 H -0.01 0.16 0.09 -0.55 8.47 8.17 2b6fA1 GLN 137 HA 0.04 0.10 0.68 -0.75 4.36 4.43 2b6fA1 GLN 137 HB2 0.07 0.04 0.07 -0.04 2.15 2.28 2b6fA1 GLN 137 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2b6fA1 GLN 137 HG2 -0.00 0.12 -0.15 -0.04 2.40 2.32 2b6fA1 GLN 137 HG3 0.01 0.01 -0.06 -0.04 2.39 2.31 2b6fA1 GLN 137 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2b6fA1 GLN 137 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.61